Name: WS22_acrolein Extended ID: WS22_acrolein__Jr-Zhang-Dral-Barbatti__DS_wqezpu0pw9io_0 Description: Configurations of acrolein from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program. Authors: Max Pinheiro Jr Shuang Zhang Pavlo O. Dral Mario Barbatti DOI: 10.60732/0f9d02a8 Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (37.5%) H (50.0%) O (12.5%) Methods: DFT-PBE0 Software: Gaussian 09 Number of Configurations: 119,993 Number of Atoms: 959,944 Publication Link: https://doi.org/10.1038/s41597-023-01998-3 Data Source Link: https://doi.org/10.5281/zenodo.7032333